return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for Li+ (Lithium atom cation)

INChI
InChI=1S/Li/q+1

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   494  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   12  
HOMO-LUMO Energies HOMO energies   0  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  2  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  487 
Vibrations Vibrational Frequencies vibrations  0 
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   306  
Dipole dipole  11 
Quadrupole quadrupole  317 
Polarizability polarizability  61 
Other results Spin   5  
Number of basis functions   12  
Diagnostics   0  
Conformations   1